SCS-C000893

(E)-4-(4-hydroxy-3-methylbut-2-enyloxy)benzaldehyde

Pathway: Shikimates and Phenylpropanoids Superclass: Phenolic acids (C6-C1) Class: Simple phenolic acids

Chemical Structure

Structure of (E)-4-(4-hydroxy-3-methylbut-2-enyloxy)benzaldehyde

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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Source Information

Penicillium sp. SCSIO 41411 (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species NA

Gaoqiao Mangrove · 21.573° N, 109.767° E

DOI: 10.3390/md21060327 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

206.1 Da

Threshold ≤ 500

ALogP

1.82

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H14O3

Molecular Weight:

206.0943 Da

SMILES:

C/C(=C\COc1ccc(C=O)cc1)CO

InChIKey:

                        HDNZXNSIEVCICP-UXBLZVDNSA-N
                        
                    

InChI:

InChI=1S/C12H14O3/c1-10(8-13)6-7-15-12-4-2-11(9-14)3-5-12/h2-6,9,13H,7-8H2,1H3/b10-6+

Calculated Properties

ALogP:

1.817 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000893

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenolic acids (C6-C1)

NPClassifier Class:

Simple phenolic acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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